KnowItAll Metabolomics Edition Software

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Software Solution for NMR-Based Metabolomics

The KnowItAll Informatics System, Metabolomics Edition covers the full range of steps from raw data processing to biomarker identification. By combining spectroscopic, cheminformatics, and chemometrics tools, with a resource of metabolic pathways, KnowItAll allows researchers to analyze and manage clinical/biological data in the search for relevant biomarkers.

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 Featured Users
  • Duke University
  • Imperial College London
  • Ohio State University
  • Princeton University
  • University of Maryland
  • University of Missouri
  • Université Paul Sabatier

Click below to learn more about each about each specific feature or view demo movie giving a brief tour of the edition.

Tool Description Demo Movie
Spectral Processing Toolbox
ProcessIt NMR NMR spectrum processing Demo
Spectral Analysis Toolbox
AnalyzeIt MVP Discover prominent factors in chemical, analytical, and biological data Demo
Database Projection Project metabolites into a spaced defined by sample PCA; feature in AnalyzeIt MVP Demo
ValidateIt Statistical model validation Demo
Data Included
NMR Metabolite Database A database of CNMR and HNMR spectra of proteins, peptides, and nucleic acids –
Data Toolbox
SearchIt Database searching (full NMR spectrum, structure, peak, property, etc.) Demo
See more search demos
MineIt Database display and mining Demo
Database Building Build multi-technique databases with spectra and structures Demo
Overlap Density Heatmap Patented visual datamining and analysis Demo 1
Demo 2
Pirouette Model Support Use models built in Infometrix Pirouette software –
Batch Property Calculation Calculate properties for entire databases –
CompareIt Data plotting and visualization Demo
AssignIt NMR Add assignments to NMR databases for proton, C-13, and other nuclei Demo
Basics Toolbox
DrawIt 2D chemical structure drawing (includes stereochemical recognition) Demo
ReportIt Custom publishing tools Demo 1
Demo 2
BrowseIt Portal with useful links for KnowItAll users –
Optional Solutions
KnowItAll Enterprise Solutions Centralize spectral and chemical information on the KnowItAll server –
Pirouette Software Additional chemometrics tools from Infometrix and multivariate regression –
Upgrade Plan Support and upgrade plan for KnowItAll users –
Spectral Databases See our comprehensive spectral database solutions –

* Please note that there may be slight differences between demo movies and the KnowItAll software depending on the version of KnowItAll used to create the demo movie.

Number Description Options
INF-95933 KnowItAll - Metabolomics Edition Brochure Click to download
INF-96552 KnowItAll - Metabolomics Edition Flier Click to download
INF-96558 KnowItAll - Metabolomics Workflow for NMR Click to download
INF-95931 Application Note: Understanding Metabonomics Mixtures with PCA Click to download
INF-95932 Application Note: Toward Diagnosis of Diabetes by NMR and Multivariate Analysis Click to download
INF-95021 Application Note: Overlap Density Heatmaps: A Novel Approach to Metabolomics Research Click to download
INF-Sci_Poster_017 Poster: Pushing the Limits of Metabolite Biomarker Identification - SMASH CONFERENCE 2007 Click to download
INF-Sci_Poster_003 Poster: KnowItAll Informatics System: A Seamlessly Integrated Working Environment For NMR-Based Metabolomics Analysis - METABOLOMICS SOCIETY CONFERENCE 2006 Click to download
INF-Sci_Poster_005 Poster: Biomarker Identification Combining Multivariate Analysis of NMR Spectra with an Innovative Spectral Data Analysis Approach in an Integrated Working Environment - ADVANCES IN METABOLIC PROFILING CONFERENCE 2006 Click to download
INF-Sci_Poster_006 Poster: Fixed-Width Binning, Variable-Width Binning or No Binning: A Study of Different Binning Methods in NMR-Based Metabolomics Analysis - METABOMEETING 3 CONFERENCE 2006 Click to download
INF-Sci_Poster_009 Poster: Achieve Class Separation, NMR-Based Metabolomics - CAMBRIDGE HEALTH INSTITUTE BIOMARKER CONFERENCE 2007 Click to download
INF-Sci_Poster_014 Poster: Overlap Density Heatmaps: A Novel Method For Visualizing and Evaluating The (Dis)Similarity Among Multiple Spectra - METABOLOMICS SOCIETY CONFERENCE 2006 Click to download
INF-Sci_Poster_016 Poster: New Development in an Integrated System for NMR-Based Metabolomics Analysis - SMASH CONFERENCE 2007 Click to download
INF-Sci_Poster_020 Poster: An Integrated Software Environment for NMR-Based Metabolomics Data Analysis - Leap to Biomarker Identification from PCA - METABOLOMICS SOCIETY CONFERENCE 2007 Click to download
INF-Sci_Poster_024 Poster: Automated Identification of Metabolite Biomarkers by Combining Database Search and Projection Analysis in an Integrated Software System - ENC CONFERENCE 2008 Click to download
INF-Sci_Poster_025 Poster: New Developments in an Integrated System for NMR-Based Metabolomics Analysis - Analytica CONFERENCE (Metabolomics) 2008 Click to download
INF-Sci_Poster_027 Poster: Practical Information Extraction Process in NMR-based Metabolomics - METABOMEETING 4 CONFERENCE 2008 Click to download